4-[1-[4-(4-fluorophenyl)-1H-pyrrole-2-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one

C20H17FN2O4 — CID 121155545

IUPAC4-[1-[4-(4-fluorophenyl)-1H-pyrrole-2-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CN(C(=O)c3cc(-c4ccc(F)cc4)c[nH]3)C2)cc(=O)o1
InChIInChI=1S/C20H17FN2O4/c1-12-6-16(8-19(24)26-12)27-17-10-23(11-17)20(25)18-7-14(9-22-18)13-2-4-15(21)5-3-13/h2-9,17,22H,10-11H2,1H3
InChIKeyOJLDRBIMQWFOPH-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.99
Rot. Bonds4

About 4-[1-[4-(4-fluorophenyl)-1H-pyrrole-2-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one

4-[1-[4-(4-fluorophenyl)-1H-pyrrole-2-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one (PubChem CID 121155545) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is 4-[1-[4-(4-fluorophenyl)-1H-pyrrole-2-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-[4-(4-fluorophenyl)-1H-pyrrole-2-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one
PubChem CID121155545
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Name4-[1-[4-(4-fluorophenyl)-1H-pyrrole-2-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CN(C(=O)c3cc(-c4ccc(F)cc4)c[nH]3)C2)cc(=O)o1
InChIInChI=1S/C20H17FN2O4/c1-12-6-16(8-19(24)26-12)27-17-10-23(11-17)20(25)18-7-14(9-22-18)13-2-4-15(21)5-3-13/h2-9,17,22H,10-11H2,1H3
InChIKeyOJLDRBIMQWFOPH-UHFFFAOYSA-N
XLogP2.99
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(4-fluorophenyl)-1H-pyrrole-2-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-[4-(4-fluorophenyl)-1H-pyrrole-2-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one (CID 121155545) is 4-[1-[4-(4-fluorophenyl)-1H-pyrrole-2-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-[4-(4-fluorophenyl)-1H-pyrrole-2-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-[4-(4-fluorophenyl)-1H-pyrrole-2-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one is Cc1cc(OC2CN(C(=O)c3cc(-c4ccc(F)cc4)c[nH]3)C2)cc(=O)o1.
What is the InChIKey of 4-[1-[4-(4-fluorophenyl)-1H-pyrrole-2-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one?
The InChIKey is OJLDRBIMQWFOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4/c1-12-6-16(8-19(24)26-12)27-17-10-23(11-17)20(25)18-7-14(9-22-18)13-2-4-15(21)5-3-13/h2-9,17,22H,10-11H2,1H3.
What are the key properties of 4-[1-[4-(4-fluorophenyl)-1H-pyrrole-2-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one?
4-[1-[4-(4-fluorophenyl)-1H-pyrrole-2-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one has a molecular weight of 368.36 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(4-fluorophenyl)-1H-pyrrole-2-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 121155545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).